mirror of https://gitlab.com/QEF/q-e.git
144 lines
4.1 KiB
Fortran
144 lines
4.1 KiB
Fortran
! Copyright (C) 2006-2008 Dmitry Korotin dmitry@korotin.name
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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#define ZERO (0.d0,0.d0)
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#define ONE (1.d0,0.d0)
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!-----------------------------------------------------------------------
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SUBROUTINE wannier_hamiltonian_JK(nwan,hamk,outfile)
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!-----------------------------------------------------------------------
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! for Jan Kunis code
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USE io_global, ONLY: stdout
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USE kinds, ONLY: DP
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USE constants, ONLY : rytoev
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USE klist, ONLY: nks, wk
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IMPLICIT NONE
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INTEGER, INTENT(in) :: nwan, outfile
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COMPLEX(DP) :: hamk(nwan,nwan,nks)
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INTEGER :: i,j, ik
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COMPLEX(DP), ALLOCATABLE :: hamk2(:,:)
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real(DP) :: eps = 1.d-8, hr,hi
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WRITE(stdout,'(/5x,a32,i5,a9)') 'Hamiltonian is in the JK format,', nks, 'k-points'
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WRITE(stdout,'(5x,a48/)') 'ATTENTION: All k-points weights are real weights'
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ALLOCATE(hamk2(nwan,nwan))
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WRITE(outfile,*) nks,nwan
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DO ik = 1, nks
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! if(ik.eq.43) then
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! write(stdout,*) 'Omitting point', ik
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! CYCLE
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! end if
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WRITE(outfile,'(f15.12)') wk(ik)
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! eg-orbitals should be the first
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hamk2 = ZERO
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!hamk2(1,:) = hamk(1,:,ik)
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!hamk2(2,:) = hamk(4,:,ik)
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!hamk2(3,:) = hamk(2,:,ik)
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!hamk2(4,:) = hamk(3,:,ik)
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!hamk2(5:nwan,:) = hamk(5:nwan,:,ik)
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!hamk(:,:,ik) = hamk2
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!hamk2(:,1) = hamk(:,1,ik)
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!hamk2(:,2) = hamk(:,4,ik)
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!hamk2(:,3) = hamk(:,2,ik)
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!hamk2(:,4) = hamk(:,3,ik)
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!hamk2(:,5:nwan) = hamk(:,5:nwan,ik)
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!rearrange
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!hamk2(1,:) = hamk(5,:,ik)
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!hamk2(2,:) = hamk(3,:,ik)
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!hamk2(3,:) = hamk(1,:,ik)
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!hamk2(4,:) = hamk(2,:,ik)
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!hamk2(5,:) = hamk(4,:,ik)
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!hamk2(6,:) = hamk(10,:,ik)
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!hamk2(7,:) = hamk(8,:,ik)
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!hamk2(8,:) = hamk(6,:,ik)
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!hamk2(9,:) = hamk(7,:,ik)
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!hamk2(10,:) = hamk(9,:,ik)
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!hamk2(11:nwan,:) = hamk(11:nwan,:,ik)
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!hamk(:,:,ik) = hamk2
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!hamk2(:,1) = hamk(:,5,ik)
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!hamk2(:,2) = hamk(:,3,ik)
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!hamk2(:,3) = hamk(:,1,ik)
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!hamk2(:,4) = hamk(:,2,ik)
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!hamk2(:,5) = hamk(:,4,ik)
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!hamk2(:,6) = hamk(:,10,ik)
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!hamk2(:,7) = hamk(:,8,ik)
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!hamk2(:,8) = hamk(:,6,ik)
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!hamk2(:,9) = hamk(:,7,ik)
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!hamk2(:,10) = hamk(:,9,ik)
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!hamk2(:,11:nwan) = hamk(:,11:nwan,ik)
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hamk2 = hamk2 * rytoev
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hamk2 = hamk(:,:,ik) * rytoev
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DO i=1, nwan
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DO j=1, nwan
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hr = abs(dreal(hamk2(i,j)))
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hi = abs(aimag(hamk2(i,j)))
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IF((hr>=eps).and.(hi>=eps)) WRITE(outfile,'(2f12.8)') dreal(hamk2(i,j)), aimag(hamk2(i,j))
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IF ((hr<eps).and.(hi>=eps)) WRITE(outfile,'(f3.0,f12.8)') 0., aimag(hamk2(i,j))
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IF ((hr>=eps).and.(hi<eps)) WRITE(outfile,'(f12.8,f3.0)') dreal(hamk2(i,j)), 0.
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IF ((hr<eps).and.(hi<eps)) WRITE(outfile,'(2f3.0)') 0., 0.
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ENDDO
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ENDDO
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ENDDO
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!for debug
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! write(stdout,*) 'Real part of first 5x5 block in Gamma'
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! do i=1,5
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! write(stdout,'(5f17.12)') (dreal(hamk2(i,j,1)), j=1,5)
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! end do
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! write(stdout,*) 'Imag part of first 5x5 block in Gamma'
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! do i=1,5
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! write(stdout,'(5f17.12)') (aimag(hamk2(i,j,1)), j=1,5)
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! end do
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!end for debug
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DEALLOCATE(hamk2)
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END SUBROUTINE wannier_hamiltonian_JK
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!-----------------------------------------------------------------------
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SUBROUTINE wannier_hamiltonian_IL(nwan,hamk,outfile)
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!-----------------------------------------------------------------------
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! Ivan Leonov's code
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USE io_global, ONLY: stdout
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USE kinds, ONLY: DP
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USE constants, ONLY : rytoev
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USE klist, ONLY: nks
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USE ktetra
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USE klist, ONLY: xk, wk
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USE lsda_mod, ONLY: nspin
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IMPLICIT NONE
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INTEGER, INTENT(in) :: nwan, outfile
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COMPLEX(DP) :: hamk(nwan,nwan,nks)
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INTEGER :: i,j, ik
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WRITE(stdout,*) 'Hamiltonian is in the IL format,', nks, 'k-points'
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WRITE(outfile,*) nks, ntetra
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WRITE(outfile,*) nspin, nwan
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WRITE(outfile,*) (wk(ik), ik=1,nks)
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WRITE(outfile,*) ((xk(i,ik), i=1,3), ik=1,nks)
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WRITE(outfile,*) (1, (tetra(i,j), i=1,4), j=1,ntetra)
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DO ik = 1, nks
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WRITE(outfile,*) ((dreal(hamk(i,j,ik)),j=i,nwan),i=1,nwan)
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WRITE(outfile,*) ((dimag(hamk(i,j,ik)),j=i,nwan),i=1,nwan)
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ENDDO
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END SUBROUTINE wannier_hamiltonian_IL
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